Monte Carlo modeling of a simple catalytic reaction mechanism: Comparison with langmuir kinetics

Abstract Using a Monte Carlo simulation technique, we have investigated the model of a simple catalytic reaction (the Langmuir-Hinshelwood mechanism) A + Z → k 1 AZ, B 2 + 2Z → k 2 BZ AZ +BZ → k 3 AB + 2Z, k 3 → ∞ , under varying intensities of surface diffusion. Having compared the results of the MC simulation with those obtained previously in the model based on the kinetic equations (formulated under the assumption of ideal adsorbed layer, the IAL model), we found the conditions under which both models give identical results. The difference between the results obtained with the IAL and those obtained with the MC model is associated with clustering of the adsorbed substances on the surface.